1-(4-chlorophenyl)-N-({5-methyl-2-[3-(propane-2-sulfonamido)phenyl]-1,3-oxazol-4-yl}methyl)cyclopropane-1-carboxamide

• ChemBase编号: 484806
• 分子式: C24H26ClN3O4S
• 平均质量: 487.99894
• 单一同位素质量: 487.13325501
• SMILES: S(=O)(=O)(Nc1cc(c2nc(c(o2)C)CNC(=O)C2(CC2)c2ccc(cc2)Cl)ccc1)C(C)C
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCc1nc(oc1C)c1cccc(c1)NS(=O)(=O)C(C)C
• InChI: InChI=1S/C24H26ClN3O4S/c1-15(2)33(30,31)28-20-6-4-5-17(13-20)22-27-21(16(3)32-22)14-26-23(29)24(11-12-24)18-7-9-19(25)10-8-18/h4-10,13,15,28H,11-12,14H2,1-3H3,(H,26,29)
• InChIKey: UDPZNQDAPVMVDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-({5-methyl-2-[3-(propane-2-sulfonamido)phenyl]-1,3-oxazol-4-yl}methyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-({5-methyl-2-[3-(propane-2-sulfonamido)phenyl]-1,3-oxazol-4-yl}methyl)cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-[(2-{3-[(isopropylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.705257
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.690087
• LogD (pH = 7.4): 3.6882155
• Log P: 3.6901155
• 摩尔折射率: 137.3119 cm^3
• 极化性: 50.342163 Å^3
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.54
• LOG S: -6.32
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 6